<div dir="ltr"><div><div>Hello all, <br><br></div>I am having trouble producing a full trajectory to be visualized in VMD using car-parrinello molecular dynamics. I am attempting to perform a car-parrinello molecular dynamics run on a crystalline benzene system and convert the resulting trajectory to a .pdb for visualization. I am not receiveing any errors in either the md run or the cppp.x run but the .pdb that is output by cppp.x only has a single frame, not the 60 frames that I would like. I have attached my input below, excluding the position portions, any help would be appreciated!<br><br></div><b>INPUT to cp.x</b><br><div><br> &CONTROL<br>                 calculation = 'md',<br>                restart_mode = 'from_scratch' ,<br>                  pseudo_dir = '/projects/nasc5274/espresso-5.3.0/pseudo' ,<br>                      prefix = 'BNZtsest' ,<br>                     disk_io = 'high' ,<br>                   verbosity = 'high' ,<br>               etot_conv_thr = 1.0D-4 ,    <br>                      nstep = 60,<br>                      iprint = 1,<br>                       isave = 1,<br>                          dt = 5.0,           <br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                         nat = 48,<br>                        ntyp = 2,<br>                     ecutwfc = 40 ,<br>                     ecutrho = 160 ,<br>                vdw_corr = 'XDM',<br>                        nr1b = 10,<br>                        nr2b = 10,<br>                        nr3b = 10,<br>                        input_dft = 'vdw-df2',<br> /<br> &ELECTRONS<br>                    conv_thr = 1.D-8 ,<br>                 mixing_beta = 0.5D0 ,<br> /<br> &IONS<br>                ion_dynamics = 'verlet',<br>             ion_temperature = 'nose',<br>                       tempw = 150.D0<br> /<br><br><br></div><div><b>INPUT to cpp.x</b><br><br> &INPUTPP<br>       prefix = 'BNZtsest' , <br>       fileout = 'traj' , <br>       ldynamics = '.true' , <br>       lrotation = '.false' , <br>       lpdb = '.true',<br>       nframes = 50 , <br>       atomic_number(1) = 1, atomic_number(2) = 12 ,<br>       ndr = 50 ,<br>       lpdb = '.true' ,<br>/<br><br></div><div><br><br></div></div>